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First-principles calculations for point defects in solids

ABSTRACT

Author(s): Christoph Freysoldt, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer, Georg Kresse, Anderson Janotti, and Chris G. Van de WallePoint defects affect the performance of functional and structural materials in crucial ways. Recent advances in computational techniques have led to first-principles calculations that allow one to model, understand, and predict the effects of defects in solids. This review provides an overview of th...[Rev. Mod. Phys. 86, 253] Published Fri Mar 28, 2014Point defects affect the performance of functional and structural materials in crucial ways. Recent advances in computational techniques have led to first-principles calculations that allow one to model, understand, and predict the effects of defects in solids. This review provides an overview of th...